[(E)-5-(benzenesulfonyl)-1-cyclohexylpent-3-enyl] benzoate

C24H28O4S — CID 163359648

IUPAC[(E)-5-(benzenesulfonyl)-1-cyclohexylpent-3-enyl] benzoate
SMILESO=C(OC(C/C=C/CS(=O)(=O)c1ccccc1)C1CCCCC1)c1ccccc1
InChIInChI=1S/C24H28O4S/c25-24(21-14-6-2-7-15-21)28-23(20-12-4-1-5-13-20)18-10-11-19-29(26,27)22-16-8-3-9-17-22/h2-3,6-11,14-17,20,23H,1,4-5,12-13,18-19H2/b11-10+
InChIKeyCTHNOJOADQAUQR-ZHACJKMWSA-N
MW412.55 g/mol
LogP5.21
Rot. Bonds8

About [(E)-5-(benzenesulfonyl)-1-cyclohexylpent-3-enyl] benzoate

[(E)-5-(benzenesulfonyl)-1-cyclohexylpent-3-enyl] benzoate (PubChem CID 163359648) has the molecular formula C24H28O4S and a molecular weight of 412.55 g/mol. Its IUPAC name is [(E)-5-(benzenesulfonyl)-1-cyclohexylpent-3-enyl] benzoate.

Molecular Properties

Compound Name[(E)-5-(benzenesulfonyl)-1-cyclohexylpent-3-enyl] benzoate
PubChem CID163359648
Molecular FormulaC24H28O4S
Molecular Weight412.55 g/mol
Exact Mass412.17
IUPAC Name[(E)-5-(benzenesulfonyl)-1-cyclohexylpent-3-enyl] benzoate
SMILESO=C(OC(C/C=C/CS(=O)(=O)c1ccccc1)C1CCCCC1)c1ccccc1
InChIInChI=1S/C24H28O4S/c25-24(21-14-6-2-7-15-21)28-23(20-12-4-1-5-13-20)18-10-11-19-29(26,27)22-16-8-3-9-17-22/h2-3,6-11,14-17,20,23H,1,4-5,12-13,18-19H2/b11-10+
InChIKeyCTHNOJOADQAUQR-ZHACJKMWSA-N
XLogP5.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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4-[[3-[Cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methylsulfonyl]benzoic acid
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Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
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CID 77583
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CID 1310026
3-(4-Methanesulfonyl-phenyl)-6-methyl-4-phenyl-pyran-2-one
CID 11175192
6-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-pyran-2-one
CID 11281569
3-(4-Methanesulfonyl-phenyl)-6-(4-methylsulfanyl-phenyl)-4-phenyl-pyran-2-one
CID 11476420
6-Isopropyl-3-(4-methanesulfonyl-phenyl)-4-phenyl-pyran-2-one
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Ethyl 3-[(4-sulfamoylphenyl)methylsulfanylmethyl]benzoate
CID 145985352

Frequently Asked Questions

What is the IUPAC name of [(E)-5-(benzenesulfonyl)-1-cyclohexylpent-3-enyl] benzoate?
The IUPAC name of [(E)-5-(benzenesulfonyl)-1-cyclohexylpent-3-enyl] benzoate (CID 163359648) is [(E)-5-(benzenesulfonyl)-1-cyclohexylpent-3-enyl] benzoate.
What is the SMILES notation for [(E)-5-(benzenesulfonyl)-1-cyclohexylpent-3-enyl] benzoate?
The canonical SMILES for [(E)-5-(benzenesulfonyl)-1-cyclohexylpent-3-enyl] benzoate is O=C(OC(C/C=C/CS(=O)(=O)c1ccccc1)C1CCCCC1)c1ccccc1.
What is the InChIKey of [(E)-5-(benzenesulfonyl)-1-cyclohexylpent-3-enyl] benzoate?
The InChIKey is CTHNOJOADQAUQR-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H28O4S/c25-24(21-14-6-2-7-15-21)28-23(20-12-4-1-5-13-20)18-10-11-19-29(26,27)22-16-8-3-9-17-22/h2-3,6-11,14-17,20,23H,1,4-5,12-13,18-19H2/b11-10+.
What are the key properties of [(E)-5-(benzenesulfonyl)-1-cyclohexylpent-3-enyl] benzoate?
[(E)-5-(benzenesulfonyl)-1-cyclohexylpent-3-enyl] benzoate has a molecular weight of 412.55 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-(benzenesulfonyl)-1-cyclohexylpent-3-enyl] benzoate is sourced from PubChem (CID 163359648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).